1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride

C22H21ClN2 — CID 2841357

IUPAC1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride
SMILESCc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H21N2.ClH/c1-18-23(16-19-10-4-2-5-11-19)21-14-8-9-15-22(21)24(18)17-20-12-6-3-7-13-20;/h2-15H,16-17H2,1H3;1H/q+1;/p-1
InChIKeyHXKMOQBHQKZONY-UHFFFAOYSA-M
MW348.88 g/mol
LogP1.34
Rot. Bonds4

About 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride

1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride (PubChem CID 2841357) has the molecular formula C22H21ClN2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride
PubChem CID2841357
Molecular FormulaC22H21ClN2
Molecular Weight348.88 g/mol
Exact Mass348.14
IUPAC Name1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride
SMILESCc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H21N2.ClH/c1-18-23(16-19-10-4-2-5-11-19)21-14-8-9-15-22(21)24(18)17-20-12-6-3-7-13-20;/h2-15H,16-17H2,1H3;1H/q+1;/p-1
InChIKeyHXKMOQBHQKZONY-UHFFFAOYSA-M
XLogP1.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride?
The IUPAC name of 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride (CID 2841357) is 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride?
The canonical SMILES for 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride is Cc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride?
The InChIKey is HXKMOQBHQKZONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2.ClH/c1-18-23(16-19-10-4-2-5-11-19)21-14-8-9-15-22(21)24(18)17-20-12-6-3-7-13-20;/h2-15H,16-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride?
1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride has a molecular weight of 348.88 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-methylbenzimidazol-3-ium chloride is sourced from PubChem (CID 2841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).